Material:

Ti2CoSe4

ID:

MMD-1709

Explore database:

Compounds with the same formula: Ti2CoSe4 (1 entry found)
Compounds with the same elements: Ti-Co-Se (2 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Ti2CoSe4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

13.2054

b (Å)

3.5884

c (Å)

6.1436

α (deg.)

90.000

β (deg.)

117.389

γ (deg.)

90.000

Volume (Å3)

258.491

Density (g/cm3)

6.045

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-911.2 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Ti2CoSe4

1 entry found

Compounds with the same elements: Ti-Co-Se

2 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-Se system

No entries found

Binary compounds in Co-Se system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.40 μB/cell

Averaged magnetic moment

0.17 μB/atom

Magnetic polarization, Js = μ0Ms

0.11 T (= 87.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ti 4i 0.747815 0.000000 0.735273 -0.07 . .
2 Ti 4i 0.752185 0.500000 0.264727 -0.07 . .
3 Ti 4i 0.247815 0.500000 0.735273 -0.07 . .
4 Ti 4i 0.252185 0.000000 0.264727 -0.07 . .
5 Co 2a 0.000000 0.000000 0.000000 1.25 . .
6 Co 2a 0.500000 0.500000 0.000000 1.25 . .
7 Se 4i 0.886070 0.000000 0.550497 0.02 . .
8 Se 4i 0.613930 0.500000 0.449503 0.02 . .
9 Se 4i 0.619383 0.000000 0.954678 0.03 . .
10 Se 4i 0.880617 0.500000 0.045322 0.03 . .
11 Se 4i 0.386070 0.500000 0.550497 0.02 . .
12 Se 4i 0.113930 0.000000 0.449503 0.02 . .
13 Se 4i 0.119383 0.500000 0.954678 0.03 . .
14 Se 4i 0.380617 0.000000 0.045322 0.03 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Ti 4i 2 Ti 4i 3.43 .
1 Ti 4i 3 Ti 4i 6.84 .
1 Ti 4i 4 Ti 4i 5.81 .
1 Ti 4i 5 Co 2a 2.96 .
1 Ti 4i 6 Co 2a 4.55 .
1 Ti 4i 7 Se 4i 2.56 .
1 Ti 4i 8 Se 4i 2.56 .
1 Ti 4i 9 Se 4i 2.61 .
1 Ti 4i 10 Se 4i 2.62 .
1 Ti 4i 11 Se 4i 4.73 .
1 Ti 4i 12 Se 4i 4.81 .
1 Ti 4i 13 Se 4i 4.80 .
1 Ti 4i 14 Se 4i 4.75 .
2 Ti 4i 3 Ti 4i 5.81 .
2 Ti 4i 4 Ti 4i 6.84 .
2 Ti 4i 5 Co 2a 4.55 .
2 Ti 4i 6 Co 2a 2.96 .
2 Ti 4i 7 Se 4i 2.56 .
2 Ti 4i 8 Se 4i 2.56 .
2 Ti 4i 9 Se 4i 2.62 .
2 Ti 4i 10 Se 4i 2.61 .
2 Ti 4i 11 Se 4i 4.81 .
2 Ti 4i 12 Se 4i 4.73 .
2 Ti 4i 13 Se 4i 4.75 .
2 Ti 4i 14 Se 4i 4.80 .
3 Ti 4i 4 Ti 4i 3.43 .
3 Ti 4i 5 Co 2a 4.55 .
3 Ti 4i 6 Co 2a 2.96 .
3 Ti 4i 7 Se 4i 4.73 .
3 Ti 4i 8 Se 4i 4.81 .
3 Ti 4i 9 Se 4i 4.80 .
3 Ti 4i 10 Se 4i 4.75 .
3 Ti 4i 11 Se 4i 2.56 .
3 Ti 4i 12 Se 4i 2.56 .
3 Ti 4i 13 Se 4i 2.61 .
3 Ti 4i 14 Se 4i 2.62 .
4 Ti 4i 5 Co 2a 2.96 .
4 Ti 4i 6 Co 2a 4.55 .
4 Ti 4i 7 Se 4i 4.81 .
4 Ti 4i 8 Se 4i 4.73 .
4 Ti 4i 9 Se 4i 4.75 .
4 Ti 4i 10 Se 4i 4.80 .
4 Ti 4i 11 Se 4i 2.56 .
4 Ti 4i 12 Se 4i 2.56 .
4 Ti 4i 13 Se 4i 2.62 .
4 Ti 4i 14 Se 4i 2.61 .
5 Co 2a 6 Co 2a 6.84 .
5 Co 2a 7 Se 4i 2.46 .
5 Co 2a 8 Se 4i 4.98 .
5 Co 2a 9 Se 4i 4.90 .
5 Co 2a 10 Se 4i 2.49 .
5 Co 2a 11 Se 4i 4.98 .
5 Co 2a 12 Se 4i 2.46 .
5 Co 2a 13 Se 4i 2.49 .
5 Co 2a 14 Se 4i 4.90 .
6 Co 2a 7 Se 4i 4.98 .
6 Co 2a 8 Se 4i 2.46 .
6 Co 2a 9 Se 4i 2.49 .
6 Co 2a 10 Se 4i 4.90 .
6 Co 2a 11 Se 4i 2.46 .
6 Co 2a 12 Se 4i 4.98 .
6 Co 2a 13 Se 4i 4.90 .
6 Co 2a 14 Se 4i 2.49 .
7 Se 4i 8 Se 4i 3.80 .
7 Se 4i 9 Se 4i 3.73 .
7 Se 4i 10 Se 4i 3.56 .
7 Se 4i 11 Se 4i 6.84 .
7 Se 4i 12 Se 4i 3.34 .
7 Se 4i 13 Se 4i 3.44 .
7 Se 4i 14 Se 4i 5.80 .
8 Se 4i 9 Se 4i 3.56 .
8 Se 4i 10 Se 4i 3.73 .
8 Se 4i 11 Se 4i 3.34 .
8 Se 4i 12 Se 4i 6.84 .
8 Se 4i 13 Se 4i 5.80 .
8 Se 4i 14 Se 4i 3.44 .
9 Se 4i 10 Se 4i 3.70 .
9 Se 4i 11 Se 4i 3.44 .
9 Se 4i 12 Se 4i 5.80 .
9 Se 4i 13 Se 4i 6.84 .
9 Se 4i 14 Se 4i 3.44 .
10 Se 4i 11 Se 4i 5.80 .
10 Se 4i 12 Se 4i 3.44 .
10 Se 4i 13 Se 4i 3.44 .
10 Se 4i 14 Se 4i 6.84 .
11 Se 4i 12 Se 4i 3.80 .
11 Se 4i 13 Se 4i 3.73 .
11 Se 4i 14 Se 4i 3.56 .
12 Se 4i 13 Se 4i 3.56 .
12 Se 4i 14 Se 4i 3.73 .
13 Se 4i 14 Se 4i 3.70 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1025347
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